2-(1,2-dihydroxy-4-sulfanylbutyl)-3-nitrobenzoic acid

C11H13NO6S — CID 171875006

IUPAC2-(1,2-dihydroxy-4-sulfanylbutyl)-3-nitrobenzoic acid
SMILESO=C(O)c1cccc([N+](=O)[O-])c1C(O)C(O)CCS
InChIInChI=1S/C11H13NO6S/c13-8(4-5-19)10(14)9-6(11(15)16)2-1-3-7(9)12(17)18/h1-3,8,10,13-14,19H,4-5H2,(H,15,16)
InChIKeyNDUFOHOKTIIHRY-UHFFFAOYSA-N
MW287.29 g/mol
LogP1.01
Rot. Bonds6

About 2-(1,2-dihydroxy-4-sulfanylbutyl)-3-nitrobenzoic acid

2-(1,2-dihydroxy-4-sulfanylbutyl)-3-nitrobenzoic acid (PubChem CID 171875006) has the molecular formula C11H13NO6S and a molecular weight of 287.29 g/mol. Its IUPAC name is 2-(1,2-dihydroxy-4-sulfanylbutyl)-3-nitrobenzoic acid.

Molecular Properties

Compound Name2-(1,2-dihydroxy-4-sulfanylbutyl)-3-nitrobenzoic acid
PubChem CID171875006
Molecular FormulaC11H13NO6S
Molecular Weight287.29 g/mol
Exact Mass287.05
IUPAC Name2-(1,2-dihydroxy-4-sulfanylbutyl)-3-nitrobenzoic acid
SMILESO=C(O)c1cccc([N+](=O)[O-])c1C(O)C(O)CCS
InChIInChI=1S/C11H13NO6S/c13-8(4-5-19)10(14)9-6(11(15)16)2-1-3-7(9)12(17)18/h1-3,8,10,13-14,19H,4-5H2,(H,15,16)
InChIKeyNDUFOHOKTIIHRY-UHFFFAOYSA-N
XLogP1.01
TPSA120.90 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.29
LogP ≤ 51.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

benzene;2-nitrobenzoic acid
CID 19891435
3,4-dihydroxy-4-(2-methyl-6-nitrophenyl)butanoic acid
CID 171878151
1-(2-methoxy-6-nitrophenyl)-3-sulfanylpropane-1,2-diol
CID 170820591
3-nitro-2-(4-sulfanylbut-1-enyl)benzoic acid
CID 170479211
2-[(3-ethyl-2-hydroxypentyl)amino]-3-nitrobenzoic acid
CID 106287084
1-(4-hydroxy-2-nitrophenyl)-4-sulfanylbutane-1,2-diol
CID 171874592
(2S)-2-[(2-nitrobenzoyl)amino]-4-sulfanylbutanoic acid
CID 142708988
CID 70569621
CID 70569621
1-(4-nitrophenyl)-4-sulfanylbutane-1,2-diol
CID 171874192
2-nitro-5-(1,2,4-trihydroxybutyl)benzoic acid
CID 171873213
1-(3-methyl-2-nitrophenyl)-4-sulfanylbutane-1,2-diol
CID 171874569
sodium;hydride;2-nitrobenzoic acid
CID 173210089

Frequently Asked Questions

What is the IUPAC name of 2-(1,2-dihydroxy-4-sulfanylbutyl)-3-nitrobenzoic acid?
The IUPAC name of 2-(1,2-dihydroxy-4-sulfanylbutyl)-3-nitrobenzoic acid (CID 171875006) is 2-(1,2-dihydroxy-4-sulfanylbutyl)-3-nitrobenzoic acid.
What is the SMILES notation for 2-(1,2-dihydroxy-4-sulfanylbutyl)-3-nitrobenzoic acid?
The canonical SMILES for 2-(1,2-dihydroxy-4-sulfanylbutyl)-3-nitrobenzoic acid is O=C(O)c1cccc([N+](=O)[O-])c1C(O)C(O)CCS.
What is the InChIKey of 2-(1,2-dihydroxy-4-sulfanylbutyl)-3-nitrobenzoic acid?
The InChIKey is NDUFOHOKTIIHRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO6S/c13-8(4-5-19)10(14)9-6(11(15)16)2-1-3-7(9)12(17)18/h1-3,8,10,13-14,19H,4-5H2,(H,15,16).
What are the key properties of 2-(1,2-dihydroxy-4-sulfanylbutyl)-3-nitrobenzoic acid?
2-(1,2-dihydroxy-4-sulfanylbutyl)-3-nitrobenzoic acid has a molecular weight of 287.29 g/mol, XLogP of 1.01, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2-dihydroxy-4-sulfanylbutyl)-3-nitrobenzoic acid is sourced from PubChem (CID 171875006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).